units         metal
boundary      p p s
atom_style    atomic
timestep      0.005
timer	      off

# read_data             ../4x4x2_ignacio_like.dat
# group central         id 1:96
# group bottom_elec        id 97:144
# group top_elec     id 145:192

# read_data             ../2_sections_ignacio.dat
# group central         id 1:74
# group bottom_elec        id 75:111
# group top_elec     id 112:148

read_data             ../../10x10_thinned.dat
group top_elec         id 1:200
group central        id 201:517
group bottom_elec     id 518:717

pair_style      nep ../ace_to_nep_small.txt
pair_coeff      * *

fix             pull_top top_elec setforce 0.0 0.0 0.0
fix             pull_bottom bottom_elec setforce 0.0 0.0 0.0
minimize 1.0e-7 1.0e-7 1024 1024
velocity        central create 300.0 1

neigh_modify every 16 delay 0 check yes

fix             1 central nve/intel
#                                         0.1 ps -> 100fs
fix             3 central temp/csvr 300.0 300.0 0.1 1
fix             4 all balance 8192 1.05 shift xz 8 1.05

thermo          16384